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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for NH2CONH2 (Urea)
1A C2
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
MP2/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1491 |
|
0.0000 |
0.1491 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3639 |
|
0.0000 |
1.3639 |
0.0000 |
| N3 |
0.0000 |
1.1539 |
-0.6150 |
|
1.1529 |
-0.6150 |
-0.0485 |
| N4 |
0.0000 |
-1.1539 |
-0.6150 |
|
-1.1529 |
-0.6150 |
0.0485 |
| H5 |
0.2124 |
1.9781 |
-0.0803 |
|
1.9852 |
-0.0803 |
0.1291 |
| H6 |
0.4408 |
1.1144 |
-1.5175 |
|
1.1319 |
-1.5175 |
0.3936 |
| H7 |
-0.2124 |
-1.9781 |
-0.0803 |
|
-1.9852 |
-0.0803 |
-0.1291 |
| H8 |
-0.4408 |
-1.1144 |
-1.5175 |
|
-1.1319 |
-1.5175 |
-0.3936 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2148 |
1.3840 |
1.3840 |
2.0026 |
2.0527 |
2.0026 |
2.0527 |
| O2 |
1.2148 |
| 2.2908 |
2.2908 |
2.4584 |
3.1206 |
2.4584 |
3.1206 |
| N3 |
1.3840 |
2.2908 |
| 2.3079 |
1.0051 |
1.0051 |
3.1844 |
2.4807 |
| N4 |
1.3840 |
2.2908 |
2.3079 |
| 3.1844 |
2.4807 |
1.0051 |
1.0051 |
| H5 |
2.0026 |
2.4584 |
1.0051 |
3.1844 |
| 1.6922 |
3.9789 |
3.4721 |
| H6 |
2.0527 |
3.1206 |
1.0051 |
2.4807 |
1.6922 |
| 3.4721 |
2.3968 |
| H7 |
2.0026 |
2.4584 |
3.1844 |
1.0051 |
3.9789 |
3.4721 |
| 1.6922 |
| H8 |
2.0527 |
3.1206 |
2.4807 |
1.0051 |
3.4721 |
2.3968 |
1.6922 |
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Maximum atom distance is 3.9789Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.512 |
|
O2 |
C1 |
N4 |
123.512 |
|
N3 |
C1 |
N4 |
112.976 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.948 |
|
C1 |
N3 |
H6 |
117.572 |
|
C1 |
N4 |
H7 |
112.948 |
|
C1 |
N4 |
H8 |
117.572 |
|
H5 |
N3 |
H6 |
114.662 |
|
H7 |
N4 |
H8 |
114.662 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.